Commit Graph

2745 Commits

Author SHA1 Message Date
06e8f8eab2 cleanup 2024-07-07 15:57:37 -04:00
9c37e0f0df add charmmfsw example for kokkos gpu testing 2024-07-07 15:32:12 -04:00
62ac8d0ab3 fixes 2024-07-07 02:59:43 -04:00
bf4aab68d3 update sdk -> spica 2024-06-24 17:45:53 -04:00
fc539b46ea change all function ptrs and 2 example dump files 2024-06-21 09:23:04 -06:00
8ce284f125 Merge pull request #4145 from jrgissing/improve_type_label_support
Improve type label support
2024-06-20 16:30:22 -04:00
734fdf4a46 rename CG-DNA potential files 2024-06-20 14:33:26 -04:00
2dc7de417a Merge branch 'develop' into improve_type_label_support 2024-06-20 08:56:02 -04:00
9c8c04a7b4 Merge branch 'develop' into cg-dna 2024-06-20 02:44:29 -04:00
629a9cbe3d Merge pull request #4188 from Eddy-Barraud/dpd_charged
add pair styles dpd/coul/slater/long and dpd/coul/slater/long/gpu
2024-06-19 13:50:46 -04:00
4e0bf6137d Merge pull request #4110 from uf3/ml-uf3
Implementation of pair_style uf3 and uf3/kk
2024-06-19 11:43:32 -04:00
6ada6b7bf2 update example for dpd/coul/slater/long 2024-06-19 11:00:21 -04:00
a4ac48addf add example file and author contrib 2024-06-14 10:13:48 +02:00
11ef510a93 Merge branch 'lammps:develop' into improve_type_label_support 2024-06-13 19:26:42 -04:00
03251e823f add terminal newline 2024-06-13 15:20:12 -04:00
fb23df7bf7 example input file 2024-06-13 17:35:45 +02:00
610172b9dc Merge branch 'lammps:develop' into cg-dna 2024-06-12 17:38:20 +01:00
8a94faee58 Updated i-pi example 2024-06-04 23:48:17 +02:00
09a57c01da Corrected email address 2024-05-28 11:02:57 +01:00
75a325751e implement support for lammps_map_atom() to plugin loader, Fortran module, swig 2024-05-25 07:01:28 -04:00
938d117890 Updated tests to contain full stdout 2024-05-22 15:53:09 +01:00
749e259294 Moved test script 2024-05-22 14:15:48 +01:00
d42b8ebb6c make use of new dump_modify in examples 2024-05-21 19:40:28 -04:00
58653e0a87 Merge branch 'lammps:develop' into cg-dna 2024-05-20 15:10:52 +01:00
00cb38e823 real unit and potential file examples (#16) 2024-05-20 15:08:06 +01:00
b31071e18f Removed exit status bug 2024-05-15 22:03:56 +01:00
c0daa9550a Reformatting 2024-05-15 16:47:44 +01:00
17e0e785ab Corrected typo 2024-05-15 16:45:52 +01:00
a7fe12cd7b Reformatting 2024-05-15 16:07:59 +01:00
0e9c3fb768 Updated test script 2024-05-15 15:26:58 +01:00
1f52d1769d update ML-UF3 example 2024-05-13 20:29:20 -04:00
9e755cd0af Merge branch 'lammps:develop' into ml-uf3 2024-05-13 15:10:58 -04:00
74f29ba2f3 update example 2024-05-13 14:07:24 -04:00
d0f8d9eeb1 Merge branch 'develop' into dhairyaiitb/develop 2024-05-13 13:47:21 -04:00
3028b6f34c clean up of docs and code 2024-05-06 19:16:06 -06:00
a4449fb6ff modified doc page, added examples 2024-05-06 16:44:45 -06:00
3d4bb44911 Minor rearrangements to CoR, fix bug in granular single 2024-05-06 16:39:29 -06:00
775a73b67c cgDNA 'real' units and potential file reading for non-modifiable potential parameters (#15)
* oxDNA potential file reading and real units

This allows for pair and bond coefficients to be read from an appropriately formatted potential file, and also allows for the use of 'real' units within oxDNA1. The correct backend coefficients for pair and bonded interactions are set when the atom vector is initialised through the "ConstantsOxdna" class, based on the units specified within the input file.

* Extract seqav/seqdep and temp from potential files

Also includes miscellaneous string consistency changes and removes unnecessary parameter from reader.next_line instances.

* oxDNA2 potential file reading and real units

This extends previous changes to oxDNA2 specific potentials, being FENE, excluded volume, coaxial stacking and Debye-Hückel. Units now default to LJ values rather than 0.

* oxDNA potential files

* LJ <-> real units conversion tool

Converts standard oxDNA data and input file to real units, with inverse flag available for real -> LJ.

* oxRNA2 potential file reading and real units

For RNA, d_cs_x is treated as d_cs within ConstantsOxdna in order to reduce code duplication and complexity.

* Reparameterise real units

* Generalise PotentialFileReader logs

* Extract stk xi and kappa from potential files

This allows users to edit these values from the input script, as is documented, rather than them being within the potential files.

* Real unit and potential file documentation

This adds examples for real unit parameters and specific potential file documentation for each bond and pair style.
2024-05-03 15:00:29 +01:00
ca675b557f Minor edits for python2/3 support, improved comments 2024-05-03 11:23:42 +01:00
25a9bf1ff6 Merge branch 'develop' into jake_replicate 2024-04-22 16:10:42 -06:00
52ab29798a Merge branch 'lammps:develop' into cg-dna 2024-04-19 22:07:32 +01:00
42a4e63061 Merge branch 'lammps:develop' into ml-uf3 2024-04-17 16:45:33 -04:00
94a95b56e6 Merge remote-tracking branch 'github/develop' into collected-small-changes 2024-04-16 22:42:48 -04:00
329d546eea Merge pull request #4078 from jmgoff/pace-mliap
Update ML-IAP for ACE support
2024-04-16 22:42:17 -04:00
27266e72c4 Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
2024-04-16 21:04:59 -04:00
a9b9f7f2c7 correct fix ttm/mod example input 2024-04-15 01:45:05 -04:00
01b1d047a2 Merge branch 'lammps:develop' into ml-uf3 2024-04-13 18:56:07 -04:00
7a80a74791 Merge branch 'develop' into jake_replicate 2024-04-10 11:32:43 -06:00
01917cd117 add example for Ca-O with Pedone 2024-04-09 22:08:30 -04:00
81ce8ecdd0 tweak README 2024-04-08 17:30:18 -06:00